Detailed information for compound 50851

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.499 | Formula: C26H20O5S
  • H donors: 1 H acceptors: 3 LogP: 5.91 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OCC(=O)O)c(cc1c1cc2c(s1)cccc2)/C=C/C(=O)c1ccccc1
  • InChi: 1S/C26H20O5S/c1-30-23-15-22(31-16-26(28)29)18(11-12-21(27)17-7-3-2-4-8-17)13-20(23)25-14-19-9-5-6-10-24(19)32-25/h2-15H,16H2,1H3,(H,28,29)/b12-11+
  • InChiKey: RILPARQSVNOCMD-VAWYXSNFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor necrosis factor receptor superfamily, member 1A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0128 1 1
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0053 0.1952 0.1952
Schistosoma mansoni tumor necrosis factor receptor related 0.0053 0.1952 0.1952
Brugia malayi Protein kinase domain containing protein 0.0036 0.0104 0.0104
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0128 1 1
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0128 1 1
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.006 0.2748 0.2748
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.006 0.2748 0.2748
Echinococcus granulosus TNFR CD27 30 40 95 cysteine rich region 0.0053 0.1952 0.1952
Schistosoma mansoni cathepsin D (A01 family) 0.0054 0.209 0.209
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.0053 0.1952 0.1952
Schistosoma mansoni cathepsin D (A01 family) 0.0054 0.209 0.209
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.006 0.2748 0.2748
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.3454 0.3454
Giardia lamblia Kinase, TTK 0.0128 1 0.5
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0067 0.3454 0.3454
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.0053 0.1952 0.1952
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.006 0.2748 0.2748
Trichomonas vaginalis CAMK family protein kinase 0.0128 1 0.5
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0067 0.3454 0.3454
Echinococcus multilocularis G protein coupled receptor kinase 6 0.006 0.2748 0.2748
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0128 1 1
Loa Loa (eye worm) TTK protein kinase 0.0128 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0128 1 0.5

Activities

Activity type Activity value Assay description Source Reference
clogP = 5.94 Calculated partition coefficient (clogP) ChEMBL. 15006393
IC50 (functional) = 1 uM Inhibition of TNF-alpha-induced VCAM-1 expression ChEMBL. 15006393
IC50 (functional) = 1 uM Inhibition of TNF-alpha-induced VCAM-1 expression ChEMBL. 15006393

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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